[2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C16H14BrNO4 — CID 2412680

IUPAC[2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)c1ccccc1Br
InChIInChI=1S/C16H14BrNO4/c1-2-21-15-12(7-5-9-18-15)16(20)22-10-14(19)11-6-3-4-8-13(11)17/h3-9H,2,10H2,1H3
InChIKeyKDGRBTZTMFMASI-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.28
Rot. Bonds6

About [2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2412680) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is [2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2412680
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name[2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)c1ccccc1Br
InChIInChI=1S/C16H14BrNO4/c1-2-21-15-12(7-5-9-18-15)16(20)22-10-14(19)11-6-3-4-8-13(11)17/h3-9H,2,10H2,1H3
InChIKeyKDGRBTZTMFMASI-UHFFFAOYSA-N
XLogP3.28
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Pyridinecarboxylic acid, 2-phenoxy-, methyl ester
CID 215890
3-Bromophenyl nicotinate
CID 3238017
[2-(3,4-Dimethoxyphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2106027
[2-(5-Bromothiophen-2-yl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2336498
[2-(3,4-Dimethylphenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2347085
4-Ethylphenyl 5-bromonicotinate
CID 3958188
4-Bromophenyl nicotinate
CID 5183714
{6-[6-(Allyl-methyl-amino)-hexyloxy]-pyridin-3-yl}-(4-bromo-phenyl)-methanone; fumarate
CID 10862930
2-(Methoxycarbonyl)phenyl nicotinate
CID 571558
2-(4-Bromophenyl)-2-oxoethyl nicotinate
CID 765179
2-(Phenoxycarbonyl)phenyl nicotinate
CID 836329
2-Ethoxy-3-pyridinecarboxylic acid (4-methoxycarbonylphenyl)methyl ester
CID 2365237

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 2412680) is [2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)c1ccccc1Br.
What is the InChIKey of [2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is KDGRBTZTMFMASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-2-21-15-12(7-5-9-18-15)16(20)22-10-14(19)11-6-3-4-8-13(11)17/h3-9H,2,10H2,1H3.
What are the key properties of [2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 364.20 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromophenyl)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2412680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).